MassBank Record: SMI00133



 Benzyldiphenylphosphine oxide; APCI-ITFT; MS2; CE:75 HCD; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00133
RECORD_TITLE: Benzyldiphenylphosphine oxide; APCI-ITFT; MS2; CE:75 HCD;
DATE: 2012.08.31 (2012.08.31)
AUTHORS: , S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: CASMI2012
PUBLICATION: Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517–38. DOI:10.3390/metabo3030517
COMMENT: http://casmi-contest.org/challenges-cat1-2.shtml
COMMENT: CASMI2012 LC Challenge 13

CH$NAME: Benzyldiphenylphosphine oxide CH$COMPOUND_CLASS: N/A; Unknown for CASMI CH$FORMULA: C19H17OP CH$EXACT_MASS: 292.102 CH$SMILES: C1=CC=C(C=C1)CP(=O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: PUBCHEM CID:76293 CH$LINK: CHEMSPIDER 68772 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID10183772
AC$INSTRUMENT: LTQ-Orbitrap AC$INSTRUMENT_TYPE: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 HCD AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: FLOW_GRADIENT DIRECT INJECTION AC$CHROMATOGRAPHY: RETENTION_TIME 0.58-0.89 min
MS$FOCUSED_ION: PRECURSOR_M/Z 293.110 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9010000000-db09a97502ccbb4ffc13 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 91.0540 4600063.5 999 183.0361 96652 21 201.0468 264327.4 57 219.0574 248580.8 54 293.1100 36279.1 8 //

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